Emericelactone D

Details

• Internal ID: 91ce4b94-9d18-4658-a762-42bd08852cc4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,4S,7S)-7-[(1E,3E,5Z)-6-[(1S,2S,3S,5R)-3-hydroxy-2,3,5-trimethyl-4-oxocyclopentyl]hepta-1,3,5-trienyl]-4,6,6,7-tetramethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
• InChI: InChI=1S/C25H34O5/c1-14(17-15(2)18(26)25(8,29)16(17)3)12-10-9-11-13-23(6)20-22(4,5)19(27)24(23,7)21(28)30-20/h9-13,15-17,20,29H,1-8H3/b10-9+,13-11+,14-12-/t15-,16+,17-,20+,23-,24+,25+/m1/s1
• InChI Key: ZWOJZMXXTIYXQZ-RNHJDMMYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₅
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.24062418 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9536	95.36%
Caco-2	-	0.6649	66.49%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7573	75.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4709	47.09%
P-glycoprotein inhibitior	+	0.5784	57.84%
P-glycoprotein substrate	-	0.7555	75.55%
CYP3A4 substrate	+	0.5866	58.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8963	89.63%
CYP3A4 inhibition	-	0.8903	89.03%
CYP2C9 inhibition	-	0.9190	91.90%
CYP2C19 inhibition	-	0.8898	88.98%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	-	0.8976	89.76%
CYP inhibitory promiscuity	-	0.9101	91.01%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4122	41.22%
Eye corrosion	-	0.9422	94.22%
Eye irritation	-	0.9170	91.70%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8627	86.27%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5100	51.00%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	-	0.6532	65.32%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7592	75.92%
Acute Oral Toxicity (c)	III	0.5717	57.17%
Estrogen receptor binding	+	0.7692	76.92%
Androgen receptor binding	+	0.6876	68.76%
Thyroid receptor binding	+	0.6272	62.72%
Glucocorticoid receptor binding	-	0.4748	47.48%
Aromatase binding	+	0.6748	67.48%
PPAR gamma	+	0.6913	69.13%
Honey bee toxicity	-	0.7633	76.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8823	88.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.04%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	89.44%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.63%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.41%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.59%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.57%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.42%	91.19%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	81.72%	92.67%
CHEMBL3401	O75469	Pregnane X receptor	81.59%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.68%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.17%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591284
• LOTUS: LTS0058466
• wikiData: Q105385074